1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one

C23H33N5O2S — CID 46124527

IUPAC1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
SMILESCCCCN(CCC(=O)N1CCN(C(C)=O)CC1)c1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C23H33N5O2S/c1-4-5-11-28(12-10-22(30)27-15-13-26(14-16-27)19(3)29)23-24-21(25-31-23)17-20-8-6-18(2)7-9-20/h6-9H,4-5,10-17H2,1-3H3
InChIKeyUKIRWLILZDIVJO-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.12
Rot. Bonds9

About 1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one

1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one (PubChem CID 46124527) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
PubChem CID46124527
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
SMILESCCCCN(CCC(=O)N1CCN(C(C)=O)CC1)c1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C23H33N5O2S/c1-4-5-11-28(12-10-22(30)27-15-13-26(14-16-27)19(3)29)23-24-21(25-31-23)17-20-8-6-18(2)7-9-20/h6-9H,4-5,10-17H2,1-3H3
InChIKeyUKIRWLILZDIVJO-UHFFFAOYSA-N
XLogP3.12
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7271691
1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide
CID 42776933
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 42778367
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778335
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7271100
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 7144674
1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778333
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide
CID 3936526
N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 7237923
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide
CID 3428144
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylpropanamide
CID 3995132
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone
CID 5035202

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one (CID 46124527) is 1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one is CCCCN(CCC(=O)N1CCN(C(C)=O)CC1)c1nc(Cc2ccc(C)cc2)ns1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
The InChIKey is UKIRWLILZDIVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-4-5-11-28(12-10-22(30)27-15-13-26(14-16-27)19(3)29)23-24-21(25-31-23)17-20-8-6-18(2)7-9-20/h6-9H,4-5,10-17H2,1-3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one has a molecular weight of 443.62 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one is sourced from PubChem (CID 46124527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).